N-benzyl[(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)amino]sulfonamide

• ChemBase编号: 757283
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(c([nH]c(=O)cc1C)C)NS(=O)(=O)NCc1ccccc1
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H17N3O3S/c1-10-8-13(18)16-11(2)14(10)17-21(19,20)15-9-12-6-4-3-5-7-12/h3-8,15,17H,9H2,1-2H3,(H,16,18)
• InChIKey: FNUDPYRWBNEMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl[(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)amino]sulfonamide
• IUPAC传统名: N-benzyl[(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)amino]sulfonamide
• 别名: N-benzyl-N'-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.112065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2320722
• LogD (pH = 7.4): 0.23133561
• Log P: 0.2320816
• 摩尔折射率: 83.025 cm^3
• 极化性: 31.907976 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.35
• LOG S: -2.6
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3